(E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine

C26H39N3 — CID 137483431

IUPAC(E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine
SMILESCC/C1=C(\C)NC2=C(CC(C)(C)CC2)C(=N\C)/C(=C/N)C1C1=C(C)C(C)CC=C1
InChIInChI=1S/C26H39N3/c1-8-19-18(4)29-23-12-13-26(5,6)14-21(23)25(28-7)22(15-27)24(19)20-11-9-10-16(2)17(20)3/h9,11,15-16,24,29H,8,10,12-14,27H2,1-7H3/b19-18-,22-15+,28-25+
InChIKeyVQNNQFBNKIGJTO-BIGLXJLTSA-N
MW393.62 g/mol
LogP6.18
Rot. Bonds2

About (E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine

(E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine (PubChem CID 137483431) has the molecular formula C26H39N3 and a molecular weight of 393.62 g/mol. Its IUPAC name is (E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine.

Molecular Properties

Compound Name(E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine
PubChem CID137483431
Molecular FormulaC26H39N3
Molecular Weight393.62 g/mol
Exact Mass393.31
IUPAC Name(E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine
SMILESCC/C1=C(\C)NC2=C(CC(C)(C)CC2)C(=N\C)/C(=C/N)C1C1=C(C)C(C)CC=C1
InChIInChI=1S/C26H39N3/c1-8-19-18(4)29-23-12-13-26(5,6)14-21(23)25(28-7)22(15-27)24(19)20-11-9-10-16(2)17(20)3/h9,11,15-16,24,29H,8,10,12-14,27H2,1-7H3/b19-18-,22-15+,28-25+
InChIKeyVQNNQFBNKIGJTO-BIGLXJLTSA-N
XLogP6.18
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine?
The IUPAC name of (E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine (CID 137483431) is (E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine.
What is the SMILES notation for (E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine?
The canonical SMILES for (E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine is CC/C1=C(\C)NC2=C(CC(C)(C)CC2)C(=N\C)/C(=C/N)C1C1=C(C)C(C)CC=C1.
What is the InChIKey of (E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine?
The InChIKey is VQNNQFBNKIGJTO-BIGLXJLTSA-N. The full InChI is InChI=1S/C26H39N3/c1-8-19-18(4)29-23-12-13-26(5,6)14-21(23)25(28-7)22(15-27)24(19)20-11-9-10-16(2)17(20)3/h9,11,15-16,24,29H,8,10,12-14,27H2,1-7H3/b19-18-,22-15+,28-25+.
What are the key properties of (E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine?
(E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine has a molecular weight of 393.62 g/mol, XLogP of 6.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine is sourced from PubChem (CID 137483431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).